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Theory and modeling of relevance to prompt-NO formation at high pressure

机译：与高压下NO迅速形成相关的理论和模型

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摘要

An improved understanding of NOxformation at high pressures would be of considerable utility to efforts to develop advanced combustion devices. A combination of theoretical and modeling studies are implemented in an effort to improve the accuracy of models for the prompt NO process, which is the dominant source of NO under many conditions, and to improve our understanding of the role of this process at high pressures. The theoretical effort implements state-of-the-art treatments of NCN thermochemistry, the interrelated CH + N2and NCN + H kinetics, and the kinetics of the NCN + OH reaction. For both reaction systems, we implement high level ab initio transition state theory based master equation simulations paying particular attention to the role of stabilization processes. For the NCN + H kinetics we include a treatment of inter-system crossing. The modeling effort focuses on exploring the role of pressure and prompt NO for premixed laminar flames at pressures ranging from 1 to 15 atm, via a comparison with the available experimental data. Additional simulations at higher pressures further explore the mechanistic changes at the pressures of relevance to applied combustion devices (e.g., 100 atm).
机译：改进对高压下NOx形成的理解对于开发先进的燃烧装置将具有相当大的实用价值。理论和模型研究相结合，旨在提高用于快速NO过程的模型的准确性，NO在许多情况下是NO的主要来源，并增进我们对高压过程的作用的理解。理论上的努力实现了NCN热化学的最新技术，相互关联的CH + N2和NCN + H动力学以及NCN + OH反应的动力学。对于这两个反应系统，我们都基于高级从头计算过渡态理论的主方程模拟，尤其要注意稳定过程的作用。对于NCN + H动力学，我们包括系统间交叉的处理。建模工作着重于通过与现有实验数据进行比较，探讨压力和瞬态NO对预混合层流火焰在1至15atm压力范围内的作用。在较高压力下的附加模拟进一步探索了与所应用的燃烧装置相关的压力（例如100atm）下的机械变化。

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  • 来源
    《Combustion and Flame》 |2018年第9期|3-17|共15页
  • 作者

    Stephen J. Klippenstein; Mark Pfeifle; Ahren W. Jasper; Peter Glarborg;

  • 作者单位

    Chemical Sciences and Engineering Division, Argonne National Laboratory;

    Chemical Sciences and Engineering Division, Argonne National Laboratory;

    Chemical Sciences and Engineering Division, Argonne National Laboratory;

    Department of Chemical and Biochemical Engineering, Technical University of Denmark;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Theoretical kinetics; Prompt NO; NOx; High pressure; NCN kinetics;

    机译：理论动力学;提示NO;NOx;高压;NCN动力学;

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